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	hartrees
Energy at 0K	-224.839600
Energy at 298.15K	-224.845835
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3952	3574	90.92
2	A'	3437	3109	3.13
3	A'	3418	3091	10.02
4	A'	3404	3079	9.19
5	A'	1743	1576	10.40
6	A'	1637	1480	12.70
7	A'	1542	1394	25.53
8	A'	1540	1393	10.58
9	A'	1404	1269	3.36
10	A'	1281	1159	3.10
11	A'	1226	1109	27.82
12	A'	1139	1030	55.77
13	A'	1123	1016	0.27
14	A'	1019	921	6.44
15	A'	1001	906	13.94
16	A"	1014	917	3.84
17	A"	977	883	3.33
18	A"	845	764	108.28
19	A"	748	677	23.34
20	A"	689	623	0.16
21	A"	555	502	91.59

Atom	x (Å)	y (Å)
H1	2.080	0.721
C2	1.096	0.301
H3	1.255	-1.880
C4	0.662	-0.990
H5	-1.479	-1.655
C6	-0.747	-0.873
N7	-1.125	0.371
H8	-0.046	2.063
N9	0.000	1.075

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0700	2.7291	2.2223	4.2795	3.2455	3.2247	2.5143	2.1101
C2	1.0700		2.1875	1.3625	3.2339	2.1852	2.2224	2.0994	1.3414
H3	2.7291	2.1875		1.0692	2.7433	2.2410	3.2761	4.1524	3.2107
C4	2.2223	1.3625	1.0692		2.2422	1.4141	2.2468	3.1344	2.1689
H5	4.2795	3.2339	2.7433	2.2422		1.0712	2.0563	3.9847	3.1049
C6	3.2455	2.1852	2.2410	1.4141	1.0712		1.3001	3.0186	2.0863
N7	3.2247	2.2224	3.2761	2.2468	2.0563	1.3001		2.0073	1.3276
H8	2.5143	2.0994	4.1524	3.1344	3.9847	3.0186	2.0073		0.9892
N9	2.1101	1.3414	3.2107	2.1689	3.1049	2.0863	1.3276	0.9892

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	131.641	H1	C2	N9	121.696
C2	C4	H3	127.790	C2	C4	C6	103.798
C2	N9	N7	112.744	C2	N9	H8	127.881
H3	C4	C6	128.413	C4	C2	N9	106.663
C4	C6	H5	128.364	C4	C6	N7	111.683
H5	C6	N7	119.954	C6	N7	N9	105.112
N7	N9	H8	119.375

All results from a given calculation for C₃H₄N₂ (1H-Pyrazole)

using model chemistry: HF/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken	CHELPG	ESP
1	H	0.246	0.143	0.176
2	C	0.082	-0.069	-0.087
3	H	0.220	0.152	0.209
4	C	-0.498	-0.313	-0.396
5	H	0.225	0.081	0.127
6	C	0.023	0.224	0.168
7	N	-0.231	-0.496	-0.466
8	H	0.386	0.289	0.324
9	N	-0.453	-0.011	-0.056

	x	y	z	Total
	2.243	0.866	0.000	2.405
CHELPG
AIM
ESP	2.241	0.855	0.000	2.399

	x	y	z
x	6.535	0.260	0.000
y	0.260	6.994	0.000
z	0.000	0.000	3.143

<r²>	78.706
(<r²>)^1/2	8.872

All results from a given calculation for C3H4N2 (1H-Pyrazole)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for C₃H₄N₂ (1H-Pyrazole)